[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate

C15H20ClN3OS2 — CID 9423111

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
SMILESCc1ccc(NC(=O)CSC(=S)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C15H20ClN3OS2/c1-11-3-4-12(9-13(11)16)17-14(20)10-22-15(21)19-7-5-18(2)6-8-19/h3-4,9H,5-8,10H2,1-2H3,(H,17,20)
InChIKeyIWQZBSJYPHHGEP-UHFFFAOYSA-N
MW357.93 g/mol
LogP2.85
Rot. Bonds3

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate (PubChem CID 9423111) has the molecular formula C15H20ClN3OS2 and a molecular weight of 357.93 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
PubChem CID9423111
Molecular FormulaC15H20ClN3OS2
Molecular Weight357.93 g/mol
Exact Mass357.07
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
SMILESCc1ccc(NC(=O)CSC(=S)N2CCN(C)CC2)cc1Cl
InChIInChI=1S/C15H20ClN3OS2/c1-11-3-4-12(9-13(11)16)17-14(20)10-22-15(21)19-7-5-18(2)6-8-19/h3-4,9H,5-8,10H2,1-2H3,(H,17,20)
InChIKeyIWQZBSJYPHHGEP-UHFFFAOYSA-N
XLogP2.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.93
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 3655921
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 5162545
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate
CID 9456668
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9456891
[2-(3-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77059968
N-(3-chloro-4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 109008673
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
[2-(4-acetamidoanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607505
N-(3-chloro-4-methylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942043
methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785388
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147440
[2-(naphthalen-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607162

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate (CID 9423111) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate is Cc1ccc(NC(=O)CSC(=S)N2CCN(C)CC2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The InChIKey is IWQZBSJYPHHGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3OS2/c1-11-3-4-12(9-13(11)16)17-14(20)10-22-15(21)19-7-5-18(2)6-8-19/h3-4,9H,5-8,10H2,1-2H3,(H,17,20).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate has a molecular weight of 357.93 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 9423111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).